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Journal of the Physical Society of Japan

Two-Dimensional Spin-Peierls State With a Multimode Lattice Distortion

周太郎 千葉, Yuta Baba, Yoshiyuki Ono

Published Mar 14, 2006• 7 citations
Publisher

Abstract

The effects of electron–electron (e–e) interactions on the two-dimensional (2D) Peierls state are discussed using the 2D Peierls–Hubbard model (2D PHM) in the limit of U ≫ t 0 , where U is the on-site e–e interaction parameter between up and down spin electrons and t 0 is the electron transfer integral between nearest neighbor sites. In this limit, the 2D PHM can be mapped onto the 2D spin-Peierls model (2D SPM) in which the effect of the lattice distortion is taken into account in the spin exchange interaction of the 2D Heisenberg model. As was demonstrated in a previous paper [J. Phys. Soc. Jpn. 69 (2000) 1769], the ground state of the 2D electron–lattice (e–l) system (the 2D 1/2-filled SSH model) is the so-called multimode Peierls state where the lattice distortion involves Fourier components with the nesting wave vector Q =(π/ a ,π/ a ), a being the lattice constant, and with those paralell to it. Using the exact diagonalization technique it is shown that the spin-Peierls transition with a mutlimode lattice distortion can occur in the 2D spin–lattice system similarly as in the 2D e–l system.

DOI
10.1143/jpsj.75.034705

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The effects of electron–electron (e–e) interactions on the two-dimensional (2D) Peierls state are discussed using the 2D Peierls–Hubbard model (2D PHM) in the limit of U ≫ t 0 , where U is the on-site e–e interaction parameter between up and down spin electrons and t 0 is the electron transfer integral between nearest neighbor sites. In this limit, the 2D PHM can be mapped onto the 2D spin-Peierls model (2D SPM) in which the effect of the lattice distortion is taken into account in the spin exchange interaction of the 2D Heisenberg model. As was demonstrated in a previous paper [J. Phys. Soc. Jpn. 69 (2000) 1769], the ground state of the 2D electron–lattice (e–l) system (the 2D 1/2-filled SSH model) is the so-called multimode Peierls state where the lattice distortion involves Fourier components with the nesting wave vector Q =(π/ a ,π/ a ), a being the lattice constant, and with those paralell to it. Using the exact diagonalization technique it is shown that the spin-Peierls transition with a mutlimode lattice distortion can occur in the 2D spin–lattice system similarly as in the 2D e–l system.
The effect of the electron‐electron (e‐e) interaction on the Peierls lattice distortions due to the electron‐lattice (e‐l) interaction is studied in the two‐dimensional Peierls‐Hubbard model, treating the fluctuation of e‐e interaction around the Hartree‐Fock solution within the 2nd order perturbation theory. In our previous work, using the Hartree‐Fock approximation, we found multimode Peierls lattice distortions with wave vectors, the nesting vector Q and those parallel to it, are not affected by an e‐e interaction if it is weak compared with the e‐l coupling. The phase transition between the BOW (bond order wave) with multimode lattice distortions and the SDW (spin density wave) with the wave vector Q behaves as the 1st order transition. The property of the multimode BOW is found to change drastically when we consider the fluctuation effect within the 2nd order perturbation theory. The Fourier components of the multimode BOW increase gradually as the e‐e interaction parameter is increased. Especially the Fourier component with the wave vector equal to the smallest reciprocal lattice vector in the presence of the multimode BOW is most strongly affected by the fluctuation effect.
The exact eigenvalues for the ground state and the excitation spectra were obtained for a system with two electrons on two sites, taking into account the transfer energy, the Coulomb repulsion on the same site, and the intersite correlation energy. The vibrational modes couple linearly to the electronic density. We discuss the interplay of these interactions resulting in different phases of distorted and undistorted eigenstates with corresponding localized and delocalized electronic wave functions and accompanying charge transfer. Several simple approximation schemes generalizable to larger systems are evaluated. The comparison with the exact results shows that their validity depends strongly on the system parameters. The according limits of applicability are discussed.
To the conventional Peierls-Hubbard model, involving both on-site (U) and nearest-neighbor (V) Coulomb repulsions, we add ``off-diagonal'' terms, not expressible purely in terms of site densities, representing bond-bond (W) and mixed bond-site (X) electron-electron repulsive interactions involving nearest neighbors. We review earlier analyses of these interactions and discuss relative magnitudes of the parameters in applications to real materials. As a specific illustration, we investigate the effects of the off-diagonal W and X terms on dimerization in the one-dimensional, half-filled-band Peierls-Hubbard models, which have been widely applied to conjugated polymers (such as trans-polyacetylene) and to related quasi-one-dimensional charge-density wave (CDW) systems. Using both weak- and strong-coupling perturbation theory for large systems and exact diagonalizations of small systems, we investigate thoroughly the nature of the ground state of the model. For a broad range of the site-diagonal Hubbard parameters (U,V), including the values believed to be relevant to trans-polyacetylene, we find that the off-diagonal terms (W,X) initially enhance dimerization, thereby stabilizing the dimerized [or bond-order-wave (BOW)] ground state. For (unphysically) large values of W relative to U and V, dimerization is destroyed, and the BOW ground state goes over to a ferromagnetic ground state or a CDW ground state, depending on the relative sizes of U, V, and W. We conclude with a general discussion of the applicability of the Peierls-Hubbard models to quasi-one-dimensional materials, including the potential importance of the breaking of charge conjugation (``particle-hole'') symmetry by the X term.
Summary: The interplay of charge, spin and lattice degrees of freedom is studied for quasi-one-dimensional electron and spin systems coupled to quantum phonons. Special emphasis is put on the influence of the lattice dynamics on the Peierls transition. Using exact diagonalization techniques the ground-state and spectral properties of the Holstein model of spinless fermions and of a frustrated Heisenberg model with magneto-elastic coupling are analyzed on finite chains. In the non-adiabatic regime a (T = 0) quantum phase transition from a gapless Luttinger-liquid/spin-fluid state to a gapped dimerized phase occurs at a nonzero critical value of the electron/spin-phonon interaction. To study the nature of the spin-Peierls transition at finite temperatures for the infinite system, an alternative Green’s function approach is applied to the magnetostrictive XY model. With increasing phonon frequency the structure factor shows a remarkable crossover from soft-mode to central-peak behaviour. The results are discussed in relation to recent experiments on CuGeO3. 1
In this, the second of three articles on the optical absorption of electrons in a half-filled Peierls-distorted chain, we present exact results for strongly correlated tight-binding electrons. In the limit of a strong on-site interaction U, we map the Hubbard model onto the Harris-Lange model which can be solved exactly in one dimension in terms of spinless fermions for the charge excitations. The exact solution allows for an interpretation of the charge dynamics in terms of parallel Hubbard bands with a free-electron dispersion of bandwidth W, separated by the Hubbard interaction U. The spin degrees of freedom enter the expressions for the optical absorption only via a momentum-dependent but static ground-state expectation value. The remaining spin problem can be traced out exactly since the eigenstates of the Harris-Lange model are spin degenerate. This corresponds to the Hubbard model at temperatures large compared with the spin exchange energy. Explicit results are given for the optical absorption in the presence of a lattice distortion δ and a nearest-neighbour interaction V. We find that the optical absorption for V = 0 is dominated by a peak at ω = U and broad but weak absorption bands for |ω - U| ≤ W. For an appreciable nearest-neighbour interaction V < W/2, almost all the spectral weight is transferred to Simpson's exciton band which is eventually Peierls split.
In this second of three articles on the optical absorption of electrons in a halffilled Peierls-distorted chain we present exact results for strongly correlated tight-binding electrons. In the limit of a strong on-site interaction U we map the Hubbard model onto the Harris-Lange model which can be solved exactly in one dimension in terms of spinless fermions for the charge excitations. The exact solution allows for an interpretation of the charge dynamics in terms of parallel Hubbard bands with a free-electron dispersion of band-width W, separated by the Hubbard interaction U. The spin degrees of freedom enter the expressions for the optical absorption only via a momentum dependent but static ground state expectation value. The remaining spin problem can be traced out exactly since the eigenstates of the Harris-Lange model are spindegenerate. This corresponds to the Hubbard model at temperatures large compared to the spin exchange energy.